benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

C25H22ClF3N2O5S — CID 164862726

IUPACbenzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H22ClF3N2O5S/c26-20-8-6-19(7-9-20)24(14-15-31(17-24)23(32)35-16-18-4-2-1-3-5-18)30-37(33,34)22-12-10-21(11-13-22)36-25(27,28)29/h1-13,30H,14-17H2
InChIKeyLGDNZTXAXCPTCH-UHFFFAOYSA-N
MW554.97 g/mol
LogP5.45
Rot. Bonds7

About benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate

benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 164862726) has the molecular formula C25H22ClF3N2O5S and a molecular weight of 554.97 g/mol. Its IUPAC name is benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
PubChem CID164862726
Molecular FormulaC25H22ClF3N2O5S
Molecular Weight554.97 g/mol
Exact Mass554.09
IUPAC Namebenzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H22ClF3N2O5S/c26-20-8-6-19(7-9-20)24(14-15-31(17-24)23(32)35-16-18-4-2-1-3-5-18)30-37(33,34)22-12-10-21(11-13-22)36-25(27,28)29/h1-13,30H,14-17H2
InChIKeyLGDNZTXAXCPTCH-UHFFFAOYSA-N
XLogP5.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.97
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-chlorophenyl)-1-(3-methylbutyl)pyrrolidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164862866
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 26535145
benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295
benzyl 4-(methylcarbamoylamino)-4-phenylpiperidine-1-carboxylate
CID 18414365
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
N-[1-(hydroxymethyl)cyclopropyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115902946
3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
benzyl 4-[(2-chloroacetyl)amino]-4-(4-chloro-2-fluorophenyl)piperidine-1-carboxylate
CID 164862844
benzyl 3-azido-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxylate
CID 164862659

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 164862726) is benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)(c2ccc(Cl)cc2)C1.
What is the InChIKey of benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
The InChIKey is LGDNZTXAXCPTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O5S/c26-20-8-6-19(7-9-20)24(14-15-31(17-24)23(32)35-16-18-4-2-1-3-5-18)30-37(33,34)22-12-10-21(11-13-22)36-25(27,28)29/h1-13,30H,14-17H2.
What are the key properties of benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate?
benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 554.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-chlorophenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164862726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).